(2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 383419
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)OCO2)Sc1nccc(n1)C)C
• InChI: InChI=1S/C22H29N5O3S/c1-15-6-7-24-22(25-15)31-17-11-18(21(28)23-8-9-26(2)3)27(13-17)12-16-4-5-19-20(10-16)30-14-29-19/h4-7,10,17-18H,8-9,11-14H2,1-3H3,(H,23,28)/t17-,18+/m1/s1
• InChIKey: YIWBYJMGKBNPSM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(dimethylamino)ethyl]-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.822989
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.333484
• LogD (pH = 7.4): 0.44517982
• Log P: 1.6424696
• 摩尔折射率: 121.7272 cm^3
• 极化性: 47.393177 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.18
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 7